137356
  -OEChem-12152013173D

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    1.4204    0.4070    0.3579 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7141    2.5370   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468    0.5206    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052    1.0838   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465    2.8624   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373    1.5615   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960   -1.1018    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4965   -1.9459    1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -2.9399   -1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746   -3.3231    0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526   -3.8200   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5195    0.8701   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1862   -0.4749   -0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0094    0.4771    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475    2.1608    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16287

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GTKRIWMDLNOSLI-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OC(COC1CN2CCC1CC2)(C1CCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H29NO2/c22-20(18-8-4-5-9-18,17-6-2-1-3-7-17)15-23-19-14-21-12-10-16(19)11-13-21/h1-3,6-7,16,18-19,22H,4-5,8-15H2

> <INCHI_KEY>
GTKRIWMDLNOSLI-UHFFFAOYSA-N

> <FORMULA>
C20H29NO2

> <MOLECULAR_WEIGHT>
315.457

> <EXACT_MASS>
315.219829178

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9603306641853891

> <JCHEM_AVERAGE_POLARIZABILITY>
36.23543013732555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{1-azabicyclo[2.2.2]octan-3-yloxy}-1-cyclopentyl-1-phenylethan-1-ol

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.1878199296666665

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.127185024145845

> <JCHEM_PKA_STRONGEST_BASIC>
8.383974373272123

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
92.59150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
1

$$$$